ChemSpider 2D Image | N-{(2R)-2-Cyclohexyl-2-[(diaminomethylene)amino]acetyl}glycyl-N-(3-sulfanylpropyl)-L-alaninamide | C17H32N6O3S

N-{(2R)-2-Cyclohexyl-2-[(diaminomethylene)amino]acetyl}glycyl-N-(3-sulfanylpropyl)-L-alaninamide

  • Molecular FormulaC17H32N6O3S
  • Average mass400.539 Da
  • Monoisotopic mass400.225647 Da
  • ChemSpider ID4593463
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

L-Alaninamide, N-[(2R)-2-cyclohexyl-2-[(diaminomethylene)amino]acetyl]glycyl-N-(3-mercaptopropyl)- [ACD/Index Name]
N-{(2R)-2-Cyclohexyl-2-[(diaminomethylen)amino]acetyl}glycyl-N-(3-sulfanylpropyl)-L-alaninamid [German] [ACD/IUPAC Name]
N-{(2R)-2-Cyclohexyl-2-[(diaminomethylene)amino]acetyl}glycyl-N-(3-sulfanylpropyl)-L-alaninamide [ACD/IUPAC Name]
N-{(2R)-2-Cyclohexyl-2-[(diaminométhylène)amino]acétyl}glycyl-N-(3-sulfanylpropyl)-L-alaninamide [French] [ACD/IUPAC Name]
2-[2-(2-CYCLOHEXYL-2-GUANIDINO-ACETYLAMINO)-ACETYLAMINO]-N-(3-MERCAPTO-PROPYL)-PROPIONAMIDE
NMP [Formula]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LI7 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.638
Molar Refractivity: 104.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 7
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 0.79
ACD/LogD (pH 5.5): -1.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 191 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 54.6±7.0 dyne/cm
Molar Volume: 289.7±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  694.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-016  (Modified Grain method)
    Subcooled liquid VP: 2.29E-013 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  237.4
       log Kow used: -0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Thiols(mercaptans)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.80E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.907E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.24  (KowWin est)
  Log Kaw used:  -21.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1873
   Biowin2 (Non-Linear Model)     :   0.9955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1514  (months      )
   Biowin4 (Primary Survey Model) :   3.8861  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1082
   Biowin6 (MITI Non-Linear Model):   0.0221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7355
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.05E-011 Pa (2.29E-013 mm Hg)
  Log Koa (Koawin est  ): 21.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83E+004 
       Octanol/air (Koa) model:  7.19E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.7534 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.945 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.622E+005
      Log Koc:  5.210 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.24 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.441E+020  hours   (1.017E+019 days)
    Half-Life from Model Lake : 2.663E+021  hours   (1.11E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.99e-010       1.89         1000       
   Water     49.1            1.44e+003    1000       
   Soil      50.8            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr




                    

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